7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid

C16H21BrO3 — CID 161093393

IUPAC7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid
SMILESCC1CC(=O)c2cc(Br)ccc2C1.CCC(C)C(=O)O
InChIInChI=1S/C11H11BrO.C5H10O2/c1-7-4-8-2-3-9(12)6-10(8)11(13)5-7;1-3-4(2)5(6)7/h2-3,6-7H,4-5H2,1H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyUHLXZZUOBHZCHO-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.33
Rot. Bonds2

About 7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid

7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid (PubChem CID 161093393) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid.

Molecular Properties

Compound Name7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid
PubChem CID161093393
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid
SMILESCC1CC(=O)c2cc(Br)ccc2C1.CCC(C)C(=O)O
InChIInChI=1S/C11H11BrO.C5H10O2/c1-7-4-8-2-3-9(12)6-10(8)11(13)5-7;1-3-4(2)5(6)7/h2-3,6-7H,4-5H2,1H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyUHLXZZUOBHZCHO-UHFFFAOYSA-N
XLogP4.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid?
The IUPAC name of 7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid (CID 161093393) is 7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid.
What is the SMILES notation for 7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid?
The canonical SMILES for 7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid is CC1CC(=O)c2cc(Br)ccc2C1.CCC(C)C(=O)O.
What is the InChIKey of 7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid?
The InChIKey is UHLXZZUOBHZCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO.C5H10O2/c1-7-4-8-2-3-9(12)6-10(8)11(13)5-7;1-3-4(2)5(6)7/h2-3,6-7H,4-5H2,1H3;4H,3H2,1-2H3,(H,6,7).
What are the key properties of 7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid?
7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid has a molecular weight of 341.25 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylbutanoic acid is sourced from PubChem (CID 161093393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).